ACCESSION: MSBNK-LCSB-LU109306
RECORD_TITLE: CP-457677; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1093
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8647
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8646
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: CP-457677
CH$NAME: 3-Pyridinecarboxamide, 2-(4-fluorophenoxy)-N-((4-(1-hydroxy-1-methylethyl)phenyl)methyl)-
CH$NAME: 2-(4-fluorophenoxy)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H21FN2O3
CH$EXACT_MASS: 380.1536
CH$SMILES: CC(C)(O)C1=CC=C(CNC(=O)C2=CC=CN=C2OC2=CC=C(F)C=C2)C=C1
CH$IUPAC: InChI=1S/C22H21FN2O3/c1-22(2,27)16-7-5-15(6-8-16)14-25-20(26)19-4-3-13-24-21(19)28-18-11-9-17(23)10-12-18/h3-13,27H,14H2,1-2H3,(H,25,26)
CH$LINK: PUBCHEM
CID:10407399
CH$LINK: INCHIKEY
UHBUSMAHWHZQKS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8582837
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.689 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 381.1609
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7554492.8125
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-000x-6900000000-4704bc4e09d9cf785379
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.55
53.0023 C3HO+ 1 53.0022 1.13
53.0386 C4H5+ 1 53.0386 0.69
57.0335 C3H5O+ 1 57.0335 0.53
59.0492 C3H7O+ 1 59.0491 0.64
65.0386 C5H5+ 1 65.0386 -0.26
75.0229 C6H3+ 1 75.0229 -0.06
77.0383 C6H5+ 1 77.0386 -3.03
78.0338 C5H4N+ 2 78.0338 -0.14
79.0542 C6H7+ 2 79.0542 -0.21
89.0385 C7H5+ 2 89.0386 -1.31
91.0542 C7H7+ 2 91.0542 0.18
92.062 C7H8+ 2 92.0621 -0.39
93.0699 C7H9+ 2 93.0699 0.78
95.0129 C5H3O2+ 2 95.0128 1.56
95.0491 C6H7O+ 2 95.0491 -0.3
96.0444 C5H6NO+ 2 96.0444 -0.24
103.0542 C8H7+ 2 103.0542 0.05
105.0699 C8H9+ 2 105.0699 0.35
107.0855 C8H11+ 2 107.0855 -0.01
109.0649 C7H9O+ 2 109.0648 0.78
113.0394 C6H6FO+ 2 113.0397 -2.8
115.0543 C9H7+ 2 115.0542 0.37
116.0621 C9H8+ 2 116.0621 0.08
119.0604 C7H7N2+ 2 119.0604 0.18
119.0855 C9H11+ 2 119.0855 -0.06
121.1012 C9H13+ 2 121.1012 0.2
122.0401 C7H5FN+ 1 122.0401 0.31
123.0352 C6H4FN2+ 1 123.0353 -0.63
123.0803 C8H11O+ 2 123.0804 -0.78
128.062 C10H8+ 2 128.0621 -0.1
129.0699 C10H9+ 2 129.0699 -0.08
130.0776 C10H10+ 2 130.0777 -0.52
131.0856 C10H11+ 2 131.0855 0.32
132.0808 C9H10N+ 2 132.0808 -0.09
133.0448 C9H6F+ 1 133.0448 0.07
134.0726 C9H10O+ 2 134.0726 -0.34
140.0495 C10H6N+ 2 140.0495 -0.13
143.0606 C9H7N2+ 2 143.0604 1.67
145.0649 C10H9O+ 2 145.0648 0.55
146.04 C9H5FN+ 1 146.0401 -0.27
148.0193 C8H3FNO+ 2 148.0193 -0.16
152.0504 C8H7FNO+ 2 152.0506 -1.37
155.0605 C10H7N2+ 2 155.0604 1.1
158.0401 C10H5FN+ 1 158.0401 0.4
158.0603 C10H8NO+ 2 158.06 1.76
160.0557 C10H7FN+ 1 160.0557 0.15
164.0506 C9H7FNO+ 2 164.0506 -0.37
168.0438 C11H6NO+ 2 168.0444 -3.34
168.0555 C12H8O+ 1 168.057 -8.53
188.0507 C11H7FNO+ 2 188.0506 0.32
216.0455 C12H7FNO2+ 2 216.0455 -0.05
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
51.023 4179.7 3
53.0023 4423.2 3
53.0386 19579.4 16
57.0335 39390.8 32
59.0492 14230.3 11
65.0386 68217 56
75.0229 6505.6 5
77.0383 3362.2 2
78.0338 18502.3 15
79.0542 58333.1 48
89.0385 5356.6 4
91.0542 1204143 999
92.062 21801.4 18
93.0699 7615.7 6
95.0129 4966.3 4
95.0491 23768.3 19
96.0444 52213.7 43
103.0542 55239.2 45
105.0699 155915.9 129
107.0855 95729.5 79
109.0649 30008.9 24
113.0394 14612.7 12
115.0543 208670.1 173
116.0621 349313 289
119.0604 20072.4 16
119.0855 5300.7 4
121.1012 3076 2
122.0401 4239.9 3
123.0352 14266.4 11
123.0803 2460.3 2
128.062 49463.9 41
129.0699 91981.1 76
130.0776 5902.2 4
131.0856 124480.4 103
132.0808 5867.8 4
133.0448 477812.3 396
134.0726 131806 109
140.0495 36783.3 30
143.0606 3017.2 2
145.0649 8703.6 7
146.04 6174.7 5
148.0193 3647.6 3
152.0504 14169.6 11
155.0605 10854.9 9
158.0401 16650.1 13
158.0603 2970.7 2
160.0557 121110.6 100
164.0506 5726.2 4
168.0438 2272.9 1
168.0555 4304.8 3
188.0507 158727.4 131
216.0455 80300.8 66
//
